4-amino-3-[8-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)octyl]-1H-1,2,4-triazole-5-thione

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 4-amino-3-[8-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)octyl]-1H-1,2,4-triazole-5-thione
• 化学式: C₁₂H₂₂N₈S₂
• 分子量: 342.492
• InChiKey: ZTMZPCQFOPVJLI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  22
• 可旋转键数：
  9
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  172
• 氢给体数：
  4
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  4-amino-3-[8-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)octyl]-1H-1,2,4-triazole-5-thione 在 碳酸氢钠 作用下， 以 氯仿 、 双氧水 、 N,N-二甲基甲酰胺 为溶剂， 反应 4.67h， 生成 bis-[6-tetra-O-acetyl-β-D-glucopyranosylimino-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazol-4-yl]octane
  参考文献：
  名称：

  Synthesis and Anticancer Activity of Bis-(N-Glucosylated Triazolothiadiazolyl) Alkanes via Cyclocondensation Reaction Involving C–s and C–n Bond formation

  摘要：

  A series of bis-(4-amino-5-mercapto-1,2,4-triazol-3-yl) alkanes have been synthesized and were condensed with N-tetra-O-acetyl--D-glucopyranosyl isocyanodichloride to afford biologically active bis-[6-tetra-O-acetyl--D-glucopyranosylimino-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazol-4-yl] alkanes. The structures of the new glucosylated heterocyclic compounds have been established by IR, H-1 NMR, and C-13 NMR spectroscopy, and mass spectrometry analyses. Among the synthesized compounds, a few target compounds were screened for their in vitroanticancer activity against two human cancer cell lines, viz. MCF-7 (Breast) and HEPG2 (Liver).

  DOI：

  10.1080/10426507.2015.1083570
• 作为产物：
  描述：

  癸二酸 、 硫代卡巴肼 生成 4-amino-3-[8-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)octyl]-1H-1,2,4-triazole-5-thione
  参考文献：
  名称：

  Synthesis and Anticancer Activity of Bis-(N-Glucosylated Triazolothiadiazolyl) Alkanes via Cyclocondensation Reaction Involving C–s and C–n Bond formation

  摘要：

  A series of bis-(4-amino-5-mercapto-1,2,4-triazol-3-yl) alkanes have been synthesized and were condensed with N-tetra-O-acetyl--D-glucopyranosyl isocyanodichloride to afford biologically active bis-[6-tetra-O-acetyl--D-glucopyranosylimino-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazol-4-yl] alkanes. The structures of the new glucosylated heterocyclic compounds have been established by IR, H-1 NMR, and C-13 NMR spectroscopy, and mass spectrometry analyses. Among the synthesized compounds, a few target compounds were screened for their in vitroanticancer activity against two human cancer cell lines, viz. MCF-7 (Breast) and HEPG2 (Liver).

  DOI：

  10.1080/10426507.2015.1083570